Chemical Components in the PDB

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63J : Summary

Code

63J

One-letter code

X

Molecule name

2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide
OpenEye OEToolkits 2.0.4 ~{N}-[6-[4-[5-(2-pyridin-2-ylethanoylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethyloxy)phenyl]ethanamide

Formula

C26 H24 F3 N7 O3 S

Formal charge

0

Molecular weight

571.574 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c1ncccc1)C(Nc4nnc(CCCCc2nnc(cc2)NC(Cc3cccc(c3)OC(F)(F)F)=O)s4)=O
SMILES CACTVS 3.385 FC(F)(F)Oc1cccc(CC(=O)Nc2ccc(CCCCc3sc(NC(=O)Cc4ccccn4)nn3)nn2)c1
SMILES OpenEye OEToolkits 2.0.4 c1ccnc(c1)CC(=O)Nc2nnc(s2)CCCCc3ccc(nn3)NC(=O)Cc4cccc(c4)OC(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)Oc1cccc(CC(=O)Nc2ccc(CCCCc3sc(NC(=O)Cc4ccccn4)nn3)nn2)c1
Canonical SMILES OpenEye OEToolkits 2.0.4 c1ccnc(c1)CC(=O)Nc2nnc(s2)CCCCc3ccc(nn3)NC(=O)Cc4cccc(c4)OC(F)(F)F

IUPAC InChI

InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)

IUPAC InChI key

PRAAPINBUWJLGA-UHFFFAOYSA-N
63J

wwPDB Information

Atom count

64 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-19

Last modified at

2016-07-29

Status

Released

Obsoleted

Not Assigned